(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride

C21H33ClN2O2 — CID 134231072

IUPAC(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride
SMILESCl.O[C@H](COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccccc1)C2
InChIInChI=1S/C21H32N2O2.ClH/c24-20(16-25-21-9-5-2-6-10-21)15-23-18-11-12-19(23)14-22(13-18)17-7-3-1-4-8-17;/h1,3-4,7-8,18-21,24H,2,5-6,9-16H2;1H/t18-,19+,20-;/m0./s1
InChIKeyORFPYYSYMQKESA-NJBQKBHSSA-N
MW380.96 g/mol
LogP3.47
Rot. Bonds6

About (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride

(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride (PubChem CID 134231072) has the molecular formula C21H33ClN2O2 and a molecular weight of 380.96 g/mol. Its IUPAC name is (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride
PubChem CID134231072
Molecular FormulaC21H33ClN2O2
Molecular Weight380.96 g/mol
Exact Mass380.22
IUPAC Name(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride
SMILESCl.O[C@H](COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccccc1)C2
InChIInChI=1S/C21H32N2O2.ClH/c24-20(16-25-21-9-5-2-6-10-21)15-23-18-11-12-19(23)14-22(13-18)17-7-3-1-4-8-17;/h1,3-4,7-8,18-21,24H,2,5-6,9-16H2;1H/t18-,19+,20-;/m0./s1
InChIKeyORFPYYSYMQKESA-NJBQKBHSSA-N
XLogP3.47
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride?
The IUPAC name of (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride (CID 134231072) is (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride?
The canonical SMILES for (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride is Cl.O[C@H](COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccccc1)C2.
What is the InChIKey of (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride?
The InChIKey is ORFPYYSYMQKESA-NJBQKBHSSA-N. The full InChI is InChI=1S/C21H32N2O2.ClH/c24-20(16-25-21-9-5-2-6-10-21)15-23-18-11-12-19(23)14-22(13-18)17-7-3-1-4-8-17;/h1,3-4,7-8,18-21,24H,2,5-6,9-16H2;1H/t18-,19+,20-;/m0./s1.
What are the key properties of (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride?
(2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyclohexyloxy-3-[(1R,5S)-3-phenyl-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 134231072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).